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2-[2-[[(3R,8S,10S,12S,13S,17R)-3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol;2-[[(3R,8S,10S,12S,13S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 478b7bfa-b1d5-45d9-b295-a024c6f5647f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[2-[[(3R,8S,10S,12S,13S,17R)-3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol;2-[[(3R,8S,10S,12S,13S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/2C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51;1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h19-36,43-51H,10-18H2,1-9H3;10,21-37,43-52H,9,11-19H2,1-8H3/t19?,20-,21+,22?,23?,24?,25-,26?,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,39+,40?,41+,42?;21?,22-,23?,24?,25?,26?,27+,28+,29?,30?,31?,32?,33?,34?,35?,36?,37?,39-,40?,41-,42?/m10/s1
InChI Key MVCNDBCNAOAFGD-YAZVVNPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C84H144O28
Molecular Weight 1602.00 g/mol
Exact Mass 1600.98441393 g/mol
Topological Polar Surface Area (TPSA) 467.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 2.48
H-Bond Acceptor 28
H-Bond Donor 19
Rotatable Bonds 17

Synonyms

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NSC-308875
NCI60_002645

2D Structure

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2D Structure of 2-[2-[[(3R,8S,10S,12S,13S,17R)-3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol;2-[[(3R,8S,10S,12S,13S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8017 80.17%
Caco-2 - 0.8782 87.82%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7853 78.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8231 82.31%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.4801 48.01%
P-glycoprotein inhibitior + 0.7667 76.67%
P-glycoprotein substrate + 0.6151 61.51%
CYP3A4 substrate + 0.7506 75.06%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.9021 90.21%
CYP2C9 inhibition - 0.8598 85.98%
CYP2C19 inhibition - 0.8996 89.96%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.9060 90.60%
CYP2C8 inhibition + 0.7856 78.56%
CYP inhibitory promiscuity - 0.8909 89.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5771 57.71%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.6279 62.79%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8192 81.92%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8952 89.52%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8855 88.55%
Acute Oral Toxicity (c) I 0.8055 80.55%
Estrogen receptor binding + 0.7281 72.81%
Androgen receptor binding + 0.7738 77.38%
Thyroid receptor binding - 0.5077 50.77%
Glucocorticoid receptor binding + 0.7059 70.59%
Aromatase binding + 0.6433 64.33%
PPAR gamma + 0.7730 77.30%
Honey bee toxicity - 0.5607 56.07%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9451 94.51%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.20% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.97% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.48% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.99% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.05% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.12% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.63% 95.50%
CHEMBL1977 P11473 Vitamin D receptor 91.05% 99.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.28% 92.94%
CHEMBL1914 P06276 Butyrylcholinesterase 90.18% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.01% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.97% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 89.86% 95.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 89.30% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.05% 91.49%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.08% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 88.03% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.93% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.55% 96.90%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.00% 97.31%
CHEMBL1937 Q92769 Histone deacetylase 2 86.16% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.88% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.63% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.54% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.37% 96.21%
CHEMBL1871 P10275 Androgen Receptor 83.44% 96.43%
CHEMBL3401 O75469 Pregnane X receptor 83.19% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.40% 91.24%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 80.44% 92.86%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.18% 92.78%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.05% 97.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Panax japonicus
Panax notoginseng
Panax vietnamensis

Cross-Links

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PubChem 328775
LOTUS LTS0261901
wikiData Q105172918